Binder profile

WAC

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA1528 — cell division protein ZipA

Via homolog PDB 1s1s UniProt P77173 C21H29N3O3S
Mol. weight 403.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WAC
PDB
1s1s
UniProt (similar protein)
P77173
Target protein
PA1528

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.55 Da
LogP (Crippen) 3.08
H-bond donors 1
H-bond acceptors 5
TPSA 71.41 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.57
Formula C21H29N3O3S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.5
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 71.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[N@]4CC3=O
InChI 
InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
InChIKey 
LICJTIDRHJECTD-SFHVURJKSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF04354

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA1528.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 7

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)